N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

• ChemBase ID: 217081
• Molecular Formular: C27H26N4O4
• Molecular Mass: 470.51974
• Monoisotopic Mass: 470.19540533
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN1CCOCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C27H26N4O4/c32-24(28-9-3-11-30-12-14-34-15-13-30)17-35-18-6-7-23-22(16-18)20-8-10-29-25-19-4-1-2-5-21(19)27(33)31(23)26(20)25/h1-2,4-8,10,16H,3,9,11-15,17H2,(H,28,32)
• InChIKey: AFTHRBGPRIHXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272991
• PubChem CID: 16407210

CALCULATED PROPERTIES

• Acid pKa: 15.099499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18815725
• LogD (pH = 7.4): 1.5574783
• Log P: 1.704176
• Molar Refractivity: 131.188 cm^3
• Polarizability: 54.233364 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds